| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960170
Max Phase: Preclinical
Molecular Formula: C15H10N4O4
Molecular Weight: 310.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1[N+](=O)[O-])[n+]1nn([O-])c2ccccc21
Standard InChI: InChI=1S/C15H10N4O4/c20-15(10-9-11-5-1-2-6-12(11)19(22)23)17-13-7-3-4-8-14(13)18(21)16-17/h1-10H/b10-9+
Standard InChI Key: FGIGZPJYRLBTLI-MDZDMXLPSA-N
Associated Targets(non-human)
Protein-glutamine gamma-glutamyltransferase 2 55 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.27 | Molecular Weight (Monoisotopic): 310.0702 | AlogP: 1.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.97 | Molecular Species: ACID | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.80 | CX Basic pKa: | CX LogP: -0.17 | CX LogD: -1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: -0.72 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):